7-{[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methyl}-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 577369
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1cc(c(c(c1)CC=C)O)OC)CC2)C
• Canonical SMILES: C=CCc1cc(CN2CCc3c(CC2)nc([nH]c3=O)C)cc(c1O)OC
• InChI: InChI=1S/C20H25N3O3/c1-4-5-15-10-14(11-18(26-3)19(15)24)12-23-8-6-16-17(7-9-23)21-13(2)22-20(16)25/h4,10-11,24H,1,5-9,12H2,2-3H3,(H,21,22,25)
• InChIKey: OSZBTBGYAPLRBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methyl}-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-{[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methyl}-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(3-allyl-4-hydroxy-5-methoxybenzyl)-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.184108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1417403
• LogD (pH = 7.4): 0.6085699
• Log P: 1.3470477
• 摩尔折射率: 103.2742 cm^3
• 极化性: 38.90709 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.08
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5